2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione

C20H15N5O2S — CID 2876179

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C20H15N5O2S/c1-2-24-15-10-6-5-9-14(15)16-17(24)21-20(23-22-16)28-11-25-18(26)12-7-3-4-8-13(12)19(25)27/h3-10H,2,11H2,1H3
InChIKeyMULQLYRPXVTMEV-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.35
Rot. Bonds4

About 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 2876179) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID2876179
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C20H15N5O2S/c1-2-24-15-10-6-5-9-14(15)16-17(24)21-20(23-22-16)28-11-25-18(26)12-7-3-4-8-13(12)19(25)27/h3-10H,2,11H2,1H3
InChIKeyMULQLYRPXVTMEV-UHFFFAOYSA-N
XLogP3.35
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876123
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403882
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6416564
N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
4-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-5-methyl-1,3-dihydroimidazol-2-one
CID 6416231
methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 6409247

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 2876179) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione is CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is MULQLYRPXVTMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-2-24-15-10-6-5-9-14(15)16-17(24)21-20(23-22-16)28-11-25-18(26)12-7-3-4-8-13(12)19(25)27/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 389.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 2876179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).